sodium 2,5-dihydroxybenzoate

• ChemBase ID: 112023
• Molecular Formular: C7H5NaO4
• Molecular Mass: 176.10197
• Monoisotopic Mass: 176.00855292
• SMILES: Oc1ccc(O)c(c1)C(=O)O[Na]
• Canonical SMILES: Oc1ccc(cc1C(=O)O[Na])O
• InChI: InChI=1S/C7H6O4.Na/c8-4-1-2-6(9)5(3-4)7(10)11;/h1-3,8-9H,(H,10,11);/q;+1/p-1
• InChIKey: MOIJZWWOFOQFMH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2,5-dihydroxybenzoate
• IUPAC Traditional name: sodium 2,5-dihydroxybenzoate
• Synonyms: SODIUM GENTISATE

Database IDs

• CAS Number: 4955-90-2
• PubChem SID: 162097192
• PubChem CID: 23663629

CALCULATED PROPERTIES

• Acid pKa: 9.626198
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5548675
• LogD (pH = 7.4): 2.5523343
• Log P: 2.5549
• Molar Refractivity: 36.3484 cm^3
• Polarizability: 15.867662 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05222241

MP Biomedicals Rare Chemical collection